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	hartrees
Energy at 0K	-323.378577
Energy at 298.15K	-323.385302
HF Energy	-322.977956
Nuclear repulsion energy	275.701385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3463	62.73
2	A'	3251	3119	3.03
3	A'	3234	3102	2.01
4	A'	3224	3093	1.80
5	A'	3194	3064	9.78
6	A'	1757	1686	540.63
7	A'	1665	1597	50.02
8	A'	1587	1522	44.44
9	A'	1499	1438	1.20
10	A'	1459	1400	5.18
11	A'	1396	1340	2.08
12	A'	1251	1200	20.18
13	A'	1228	1178	9.07
14	A'	1171	1123	18.14
15	A'	1113	1067	16.70
16	A'	1023	982	3.68
17	A'	1006	965	14.02
18	A'	821	788	8.54
19	A'	617	592	0.61
20	A'	547	525	6.08
21	A'	455	436	6.49
22	A"	1014	973	0.02
23	A"	952	913	0.05
24	A"	864	829	15.54
25	A"	776	745	67.62
26	A"	744	713	1.75
27	A"	707	678	38.54
28	A"	493	473	38.06
29	A"	392	376	1.35
30	A"	173	166	2.67

Atom	x (Å)	y (Å)
N1	-1.135	0.233
C2	0.000	1.065
C3	1.242	0.322
C4	1.262	-1.038
C5	0.061	-1.799
C6	-1.119	-1.127
O7	-0.133	2.281
H8	2.148	0.907
H9	2.211	-1.556
H10	0.074	-2.876
H11	-2.081	-1.615
H12	-2.012	0.731

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4073	2.3784	2.7129	2.3577	1.3598	2.2801	3.3515	3.7941	3.3353	2.0758	1.0087
C2	1.4073		1.4466	2.4525	2.8645	2.4608	1.2235	2.1535	3.4288	3.9411	3.3929	2.0397
C3	2.3784	1.4466		1.3610	2.4281	2.7701	2.3928	1.0786	2.1138	3.4047	3.8464	3.2794
C4	2.7129	2.4525	1.3610		1.4215	2.3823	3.6004	2.1382	1.0813	2.1879	3.3923	3.7213
C5	2.3577	2.8645	2.4281	1.4215		1.3579	4.0846	3.4178	2.1638	1.0767	2.1500	3.2708
C6	1.3598	2.4608	2.7701	2.3823	1.3579		3.5476	3.8485	3.3575	2.1169	1.0789	2.0613
O7	2.2801	1.2235	2.3928	3.6004	4.0846	3.5476		2.6624	4.4963	5.1608	4.3557	2.4359
H8	3.3515	2.1535	1.0786	2.1382	3.4178	3.8485	2.6624		2.4644	4.3144	4.9241	4.1637
H9	3.7941	3.4288	2.1138	1.0813	2.1638	3.3575	4.4963	2.4644		2.5117	4.2926	4.8026
H10	3.3353	3.9411	3.4047	2.1879	1.0767	2.1169	5.1608	4.3144	2.5117		2.4969	4.1664
H11	2.0758	3.3929	3.8464	3.3923	2.1500	1.0789	4.3557	4.9241	4.2926	2.4969		2.3467
H12	1.0087	2.0397	3.2794	3.7213	3.2708	2.0613	2.4359	4.1637	4.8026	4.1664	2.3467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.890	N1	C2	O7	119.996
N1	C6	C5	120.347	N1	C6	H11	116.212
C2	N1	C6	125.565	C2	N1	H12	114.169
C2	C3	C4	121.711	C2	C3	H8	116.280
C3	C2	O7	127.115	C3	C4	C5	121.514
C3	C4	H9	119.448	C4	C3	H8	122.009
C4	C5	C6	117.974	C4	C5	H10	121.661
C5	C4	H9	119.039	C5	C6	H11	123.441
C6	N1	H12	120.266	C6	C5	H10	120.365

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.065
2	C	0.231
3	C	-0.195
4	C	-0.093
5	C	-0.176
6	C	-0.048
7	O	-0.404
8	H	0.154
9	H	0.140
10	H	0.146
11	H	0.145
12	H	0.164

	x	y	z
x	10.665	0.026	0.000
y	0.026	12.878	0.000
z	0.000	0.000	5.014

<r²>	176.421
(<r²>)^1/2	13.282

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)